Red Shift in Optical Excitations on Layered Copper Perovskites under Pressure: Role of the Orthorhombic Instability

Autor: David Carrasco‐Busturia, Inés Sánchez‐Movellán, Alexander Sougaard Tygesen, Arghya Bhowmik, Juan María García‐Lastra, José Antonio Aramburu, Miguel Moreno

Publikováno v: Carrasco-Busturia, D, Sánchez-Movellán, I, Tygesen, A S, Bhowmik, A, García-Lastra, J M, Aramburu, J A & Moreno, M 2023, ' Red shift in optical excitations on layered copper perovskites under pressure : role of the orthorhombic instability ', Chemistry-A European Journal, vol. 29, no. 5, e202202933 . https://doi.org/10.1002/chem.202202933

The red shift under pressure in optical transitions of layered compounds with CuCl64- units is explored through first-principles calculations and the analysis of available experimental data. The results on Cu2+-doped (C2H5NH3)2CdCl4, that is taken as

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f442b72a3710a79b77af6667bf7613ed
https://doi.org/10.1002/chem.202202933

Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

Autor: Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Juan Maria Garcia-Lastra

Publikováno v: npj Computational Materials, Vol 6, Iss 1, Pp 1-9 (2020)
Tygesen, A S, Chang, J, Vegge, T & García Lastra, J M 2020, ' Computational framework for a systematic investigation of anionic redox process in Li-rich compounds ', n p j Computational Materials, vol. 6, no. 1, 65 . https://doi.org/10.1038/s41524-020-0335-4

Anionic redox processes play a key role in determining the accessible capacity and cycle life of Li-rich cathode materials for batteries. We present a framework for investigating the anionic redox processes based on data readily available from standa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25e333398e73215d676c665515f63895
http://link.springer.com/article/10.1038/s41524-020-0335-4

Density Functional Theory study of superoxide ions as impurities in alkali halides

Autor: Nicolai Rask Mathiesen, Alexander Sougaard Tygesen, Juan Maria Garcia-Lastra, Jin Hyun Chang

Publikováno v: Tygesen, A S, Mathiesen, N R, Chang, J H & García Lastra, J M 2020, ' Density Functional Theory study of superoxide ions as impurities in alkali halides ', Physical Chemistry Chemical Physics, vol. 22, pp. 13378-13389 . https://doi.org/10.1039/d0cp00719f

The orientation of diatomic molecular impurities in crystals is a classic problem in physics, whose analysis started in the early 1930s with Pauling's pioneering studies and has extended to the present day. In the present work, we investigate the ori

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e29f2cc816d111ee30abd2f19d1099f
https://orbit.dtu.dk/en/publications/d18998d8-6d19-4faa-a8f7-16ea12c5f85a